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Compound Detail

CHEMBL4277111

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O=Cc1ccc2cccc(C(=O)Nc3ccc(C(F)(F)F)cn3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277111
Phase Preclinical
Structure Type MOL
InChI Key RJUAKORAVOTBIE-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

345.3
MW (Da)
3.71
ALogP
4
HBA
1
HBD
72.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10F3N3O2
MW 345.28
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.61

Activity Summary

IC50 8 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.37 6.9733 43.0 6
MAP kinase-activated protein kinase 2
CHEMBL2208
 IC50 5.64 5.64 2300.0 1
Fibroblast growth factor receptor 4
CHEMBL3839
 IC50 5.56 5.56 2755.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 4 IC50 = 43.0 nM 7.37 Inhibition of non-phosphorylated N-terminal His6-tagged FGFR4 C477A mutant (G442... 30108871
Fibroblast growth factor receptor 4 IC50 = 57.0 nM 7.24 Inhibition of FGFR4 (388 to 802 residues) (unknown origin) using 5-Fluo-Ahx-KKKK... 29541363
Fibroblast growth factor receptor 4 IC50 = 57.0 nM 7.24 Inhibition of phosphorylated FGFR4 (388 to 802 residues) (unknown origin) using ... 30108871
Fibroblast growth factor receptor 4 IC50 = 57.0 nM 7.24 Inhibition of recombinant non-phosphorylated FGFR4 kinase domain (442 to 753) (u... 32930584
Fibroblast growth factor receptor 4 IC50 = 65.0 nM 7.19 Inhibition of wild type non-phosphorylated N-terminal His6-tagged FGFR4 (G442 to... 30108871
MAP kinase-activated protein kinase 2 IC50 = 2300.0 nM 5.64 Inhibition of human MK2 by [gamma33P]ATP assay 30108871
Fibroblast growth factor receptor 4 IC50 = 2755.0 nM 5.56 Inhibition of TEL-fused FGFR4 cytoplasmic/juxta membrane domain (unknown origin)... 29541363
Fibroblast growth factor receptor 4 IC50 = 2755.0 nM 5.56 Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphoryl... 32930584

Literature References

PubMed DOI Target Context # Activities
30108871 10.1039/C7MD00213K Fibroblast growth factor receptor 4 7
32930584 10.1021/acs.jmedchem.0c01019 Fibroblast growth factor receptor 4 4
29541363 10.1021/acsmedchemlett.7b00485 Fibroblast growth factor receptor 4 2
29541363 10.1021/acsmedchemlett.7b00485 No relevant target 2
30108871 10.1039/C7MD00213K MAP kinase-activated protein kinase 2 2
30108871 10.1039/C7MD00213K Fibroblast growth factor receptor 3 1
30108871 10.1039/C7MD00213K Fibroblast growth factor receptor 2 1
30108871 10.1039/C7MD00213K Fibroblast growth factor receptor 1 1
32930584 10.1021/acs.jmedchem.0c01019 ADMET 1
32930584 10.1021/acs.jmedchem.0c01019 Huh-7 1
32930584 10.1021/acs.jmedchem.0c01019 No relevant target 1

Data from ChEMBL 36 via Core Engine